Exploration of interaction mechanism of tyrosol as a potent anti-inflammatory agent.
Anti-Inflammatory Agents
/ chemistry
Crystallography, X-Ray
Ligands
Magnetic Resonance Spectroscopy
Molecular Conformation
Molecular Docking Simulation
Molecular Dynamics Simulation
Phenylethyl Alcohol
/ analogs & derivatives
Proteins
/ chemistry
Spectroscopy, Fourier Transform Infrared
Thermodynamics
ADMET
COX-2
Tyrosol
ab initio
molecular docking
molecular dynamics simulation
Journal
Journal of biomolecular structure & dynamics
ISSN: 1538-0254
Titre abrégé: J Biomol Struct Dyn
Pays: England
ID NLM: 8404176
Informations de publication
Date de publication:
02 2020
02 2020
Historique:
pubmed:
20
3
2019
medline:
29
12
2020
entrez:
20
3
2019
Statut:
ppublish
Résumé
Drug discovery for a vigorous and feasible lead candidate is a challenging scientific mission as it requires expertise, experience, and huge investment. Natural products and their derivatives having structural diversity are renowned source of therapeutic agents since many years. Tyrosol (a natural phenylethanoid) has been extracted from olive oil, and its structure was confirmed by elemental analysis, FT-IR, FT-NMR, and single crystal X-ray crystallography. The conformational analysis for tyrosol geometry was performed by Gaussian 09 in terms of density functional theory. Validation of bond lengths and bond angles obtained experimentally as well as theoretically were performed with the help of curve fitting analysis, and values of correlation coefficient (
Identifiants
pubmed: 30887884
doi: 10.1080/07391102.2019.1575283
doi:
Substances chimiques
Anti-Inflammatory Agents
0
Ligands
0
Proteins
0
4-hydroxyphenylethanol
1AK4MU3SNX
Phenylethyl Alcohol
ML9LGA7468
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM